2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol

• ChemBase ID: 353428
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c12c(nc(cc1O)CN1CCC(c3nc(ncc3)N)CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H20ClN5O/c20-13-1-2-17-15(9-13)18(26)10-14(23-17)11-25-7-4-12(5-8-25)16-3-6-22-19(21)24-16/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,23,26)(H2,21,22,24)
• InChIKey: ZFJILONSACGLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol
• IUPAC Traditional name: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol
• Synonyms: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855519
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.100224
• LogD (pH = 7.4): 2.566273
• Log P: 2.7816706
• Molar Refractivity: 102.4839 cm^3
• Polarizability: 40.115658 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.83
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3